GENERAL INFO

Title: 000176762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 3 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1040.36885210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2926 -3.1102 -3.3234 4.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6401 -120.3014 -115.5913 -12.2624 -13.4329 3.2864

JOB |

Energies

Energy Value Units
SCF Done: -1040.36888365 Eh
Zero-point correction 0.232242 Eh
Thermal correction to Energy 0.251282 Eh
Thermal correction to Enthalpy 0.252226 Eh
Thermal correction to Gibbs Free Energy 0.182575 Eh
Sum of electronic and zero-point Energies -1040.136642 Eh
Sum of electronic and thermal Energies -1040.117602 Eh
Sum of electronic and thermal Enthalpies -1040.116658 Eh
Sum of electronic and thermal Free Energies -1040.186308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3785 -4.0770 1.9665 4.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0689 -116.6122 -117.8342 15.8398 -8.8477 -4.7557

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